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In Silico Receptorome Screening of Antipsychotic Drugs

  1. David Vidal1,
  2. Jordi Mestres2

Article first published online: 9 JUL 2010

DOI: 10.1002/minf.201000055

Issue

Molecular Informatics

Molecular Informatics

Volume 29, Issue 6-7, pages 543–551, July 12, 2010

Additional Information

How to Cite

Vidal, D. and Mestres, J. (2010), In Silico Receptorome Screening of Antipsychotic Drugs. Mol. Inf., 29: 543–551. doi: 10.1002/minf.201000055

Author Information

  1. 1

    Chemotargets S. L. Passeig de Circumval.lació 8, 08003 Barcelona, Catalonia, Spain

  2. 2

    Chemogenomics Laboratory, Research Program on Biomedical Informatics (GRIB), Institut Municipal d'Investigació Mèdica & University Pompeu Fabra, Parc de Recerca Biomèdica, Doctor Aiguader 88, 08003 Barcelona, Catalonia, Spain fax: +34 93 3160550

Publication History

  1. Issue published online: 22 JUL 2010
  2. Article first published online: 9 JUL 2010
  3. Manuscript Accepted: 7 JUN 2010
  4. Manuscript Received: 11 MAY 2010

Funded by

  • Spanish Instituto de Salud Carlos III
  • Ministerio de Ciencia e Innovación. Grant Number: BIO2008-02329
  • European Community’s 7th Framework Programme. Grant Numbers: FP7/2007-2013, 215847
  • Innovative Medicines Initiative. Grant Number: 115002

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Keywords:

  • Chemogenomics;
  • Polypharmacology;
  • Chemical biology;
  • Drug repurposing;
  • High-throughput screening

Abstract

The recent availability of a complete interaction matrix between 13 antipsychotic drugs and 34 protein targets (Roth et al. Nat. Rev. Drug Discov.2004, 3, 353–359) allows to assess the performance of computational methods on their ability to anticipate the entire affinity profile of drugs across multiple targets. The analyses reveal that our current implementations, based on the similarity of drugs against a reference set of small molecules for which pharmacological data is available in the public domain, are able to predict 65 % of the 442 affinities within 1-log unit error, with a level of precision above 92 %. In spite of the relatively small scale of this validation study, the results are indicative that in silico receptorome screening of drugs offers an efficient and cost-effective complement to in vitro screening.

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